5,7-ditert-butyl-2,3-dihydro-1,4-thiazepine

C13H23NS — CID 20761824

IUPAC5,7-ditert-butyl-2,3-dihydro-1,4-thiazepine
SMILESCC(C)(C)C1=CC(C(C)(C)C)=NCCS1
InChIInChI=1S/C13H23NS/c1-12(2,3)10-9-11(13(4,5)6)15-8-7-14-10/h9H,7-8H2,1-6H3
InChIKeyNDHPACMWGXNFIG-UHFFFAOYSA-N
MW225.40 g/mol
LogP4.15
Rot. Bonds

About 5,7-ditert-butyl-2,3-dihydro-1,4-thiazepine

5,7-ditert-butyl-2,3-dihydro-1,4-thiazepine (PubChem CID 20761824) has the molecular formula C13H23NS and a molecular weight of 225.40 g/mol. Its IUPAC name is 5,7-ditert-butyl-2,3-dihydro-1,4-thiazepine.

Molecular Properties

Compound Name5,7-ditert-butyl-2,3-dihydro-1,4-thiazepine
PubChem CID20761824
Molecular FormulaC13H23NS
Molecular Weight225.40 g/mol
Exact Mass225.16
IUPAC Name5,7-ditert-butyl-2,3-dihydro-1,4-thiazepine
SMILESCC(C)(C)C1=CC(C(C)(C)C)=NCCS1
InChIInChI=1S/C13H23NS/c1-12(2,3)10-9-11(13(4,5)6)15-8-7-14-10/h9H,7-8H2,1-6H3
InChIKeyNDHPACMWGXNFIG-UHFFFAOYSA-N
XLogP4.15
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5,7-ditert-butyl-2,3-dihydro-1,4-thiazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethyl]-2H-pyrrole
CID 58263655
4-tert-butyl-5-[(Z)-2-(2,2-dimethylpropylsulfanyl)ethenyl]-2H-pyrrole
CID 58263805
4-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethenyl]-2H-pyrrole
CID 76749636

Frequently Asked Questions

What is the IUPAC name of 5,7-ditert-butyl-2,3-dihydro-1,4-thiazepine?
The IUPAC name of 5,7-ditert-butyl-2,3-dihydro-1,4-thiazepine (CID 20761824) is 5,7-ditert-butyl-2,3-dihydro-1,4-thiazepine.
What is the SMILES notation for 5,7-ditert-butyl-2,3-dihydro-1,4-thiazepine?
The canonical SMILES for 5,7-ditert-butyl-2,3-dihydro-1,4-thiazepine is CC(C)(C)C1=CC(C(C)(C)C)=NCCS1.
What is the InChIKey of 5,7-ditert-butyl-2,3-dihydro-1,4-thiazepine?
The InChIKey is NDHPACMWGXNFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NS/c1-12(2,3)10-9-11(13(4,5)6)15-8-7-14-10/h9H,7-8H2,1-6H3.
What are the key properties of 5,7-ditert-butyl-2,3-dihydro-1,4-thiazepine?
5,7-ditert-butyl-2,3-dihydro-1,4-thiazepine has a molecular weight of 225.40 g/mol, XLogP of 4.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-ditert-butyl-2,3-dihydro-1,4-thiazepine is sourced from PubChem (CID 20761824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).